(1R,2S,5S,8R)-7,7-dimethyl-6-methylidenetricyclo[6.2.1.01,5]undecane-2-carbaldehyde

Details

• Internal ID: 1dfba0d0-ce98-44aa-8bc0-6b229be12add
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (1R,2S,5S,8R)-7,7-dimethyl-6-methylidenetricyclo[6.2.1.01,5]undecane-2-carbaldehyde
• SMILES (Canonical): CC1(C2CCC3(C2)C(CCC3C1=C)C=O)C
• SMILES (Isomeric): CC1([C@@H]2CC[C@]3(C2)[C@H](CC[C@@H]3C1=C)C=O)C
• InChI: InChI=1S/C15H22O/c1-10-13-5-4-12(9-16)15(13)7-6-11(8-15)14(10,2)3/h9,11-13H,1,4-8H2,2-3H3/t11-,12-,13-,15+/m1/s1
• InChI Key: ONCLDGVLVUPPIN-BHPKHCPMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O
• Molecular Weight: 218.33 g/mol
• Exact Mass: 218.167065321 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.59
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9951	99.51%
Caco-2	+	0.6333	63.33%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Lysosomes	0.6719	67.19%
OATP2B1 inhibitior	-	0.8449	84.49%
OATP1B1 inhibitior	+	0.8783	87.83%
OATP1B3 inhibitior	+	0.8499	84.99%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.8589	85.89%
P-glycoprotein inhibitior	-	0.9223	92.23%
P-glycoprotein substrate	-	0.8674	86.74%
CYP3A4 substrate	+	0.5520	55.20%
CYP2C9 substrate	-	0.6108	61.08%
CYP2D6 substrate	-	0.7836	78.36%
CYP3A4 inhibition	-	0.9240	92.40%
CYP2C9 inhibition	-	0.8293	82.93%
CYP2C19 inhibition	-	0.7177	71.77%
CYP2D6 inhibition	-	0.9339	93.39%
CYP1A2 inhibition	-	0.7214	72.14%
CYP2C8 inhibition	-	0.8840	88.40%
CYP inhibitory promiscuity	-	0.7339	73.39%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.5975	59.75%
Eye corrosion	-	0.9152	91.52%
Eye irritation	+	0.7289	72.89%
Skin irritation	+	0.5245	52.45%
Skin corrosion	-	0.9797	97.97%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6639	66.39%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	+	0.8617	86.17%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.5720	57.20%
Acute Oral Toxicity (c)	III	0.7225	72.25%
Estrogen receptor binding	-	0.7078	70.78%
Androgen receptor binding	-	0.6654	66.54%
Thyroid receptor binding	-	0.6518	65.18%
Glucocorticoid receptor binding	-	0.4704	47.04%
Aromatase binding	-	0.6347	63.47%
PPAR gamma	-	0.7638	76.38%
Honey bee toxicity	-	0.7912	79.12%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	+	0.9973	99.73%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.55%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.18%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.07%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.92%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.54%	96.09%
CHEMBL1871	P10275	Androgen Receptor	84.07%	96.43%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.94%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.71%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	82.54%	94.75%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	81.23%	85.30%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.58%	95.50%

Plants that contains it

• Cussonia bancoensis

Cross-Links

• PubChem: 14475468
• NPASS: NPC113628